4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-methylpiperidine

• ChemBase编号: 506885
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c12c(noc1CCN(C2)C1CCN(CC1)C)c1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-21-8-5-15(6-9-21)22-10-7-17-16(12-22)18(20-23-17)13-3-2-4-14(19)11-13/h2-4,11,15H,5-10,12H2,1H3
• InChIKey: ODDILKOIQKUZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-methylpiperidine
• 别名: 3-(3-fluorophenyl)-5-(1-methyl-4-piperidinyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3251133
• LogD (pH = 7.4): 0.29048097
• Log P: 2.21296
• 摩尔折射率: 89.7719 cm^3
• 极化性: 34.999496 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.92
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 2